#------------------------------------------------------------------------------
#$Date: 2020-07-10 07:56:01 +0300 (Fri, 10 Jul 2020) $
#$Revision: 254171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108621
loop_
_publ_author_name
'Chahkandi, Mohammad'
'Keivanloo Shahrestanaki, Abolfazl'
'Mirzaei, Masoud'
'Nawaz Tahir, Muhammad'
'Mague, Joel T.'
_publ_section_title
;
 Crystal and molecular structure of
 [Ni{2-H₂NC(=O)C₅H₄N}₂(H₂O)₂][Ni{2,6-(O₂C)₂C₅H₃N}₂]·4.67H₂O;
 DFT studies on hydrogen bonding energies in the crystal
;
_journal_coeditor_code           BM5124SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620006472
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C26 H31.34 N6 Ni2 O16.67'
_chemical_formula_moiety
'C14 H6 N2 Ni O8, C12 H16 N4 Ni O4, 4.67(H2 O)'
_chemical_formula_sum            'C26 H31.34 N6 Ni2 O16.67'
_chemical_formula_weight         813.49
_chemical_name_systematic
;
Diaqua-bis(pyridine-2-carboxamide-N,O)-nickel(ii) 
bis(2,6-pyridinedicarboxylato)-nickel(ii) 4.67-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.035(4)
_cell_angle_beta                 74.232(3)
_cell_angle_gamma                79.373(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1294(7)
_cell_length_b                   12.2011(9)
_cell_length_c                   14.2430(11)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.526
_cell_measurement_theta_min      2.159
_cell_volume                     1657.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20962
_diffrn_reflns_theta_full        27.526
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.159
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             839
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+0.0685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5642
_reflns_number_total             7584
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm5124sup1.cif
_cod_data_source_block           I
_cod_database_code               2108621
_publcif_datablock.id            {c0f4e083-065d-4891-8c57-d8e66a4a1f82}
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26869(3) 0.49927(3) 0.25271(2) 0.02749(10) Uani 1 1 d . . . . .
O1 O 0.15048(19) 0.36721(16) 0.32202(14) 0.0360(4) Uani 1 1 d . . . . .
O2 O 0.0623(2) 0.28291(17) 0.46869(14) 0.0427(5) Uani 1 1 d . . . . .
O3 O 0.36664(19) 0.64061(16) 0.24888(14) 0.0382(5) Uani 1 1 d . . . . .
O4 O 0.3919(2) 0.75572(18) 0.35097(16) 0.0519(6) Uani 1 1 d . . . . .
O5 O 0.45482(19) 0.38287(17) 0.21684(15) 0.0414(5) Uani 1 1 d . . . . .
O6 O 0.5781(2) 0.27569(19) 0.09867(18) 0.0541(6) Uani 1 1 d . . . . .
O7 O 0.09136(18) 0.61167(15) 0.22332(13) 0.0344(4) Uani 1 1 d . . . . .
O8 O -0.0027(2) 0.68393(18) 0.09874(15) 0.0453(5) Uani 1 1 d . . . . .
N1 N 0.2475(2) 0.50913(17) 0.39231(15) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.2832(2) 0.47969(17) 0.11548(15) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.1276(3) 0.3538(2) 0.4139(2) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.1858(3) 0.4340(2) 0.45899(18) 0.0293(6) Uani 1 1 d . . . . .
C3 C 0.1804(3) 0.4343(3) 0.5567(2) 0.0445(7) Uani 1 1 d . . . . .
H3 H 0.1372 0.3820 0.6031 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2403(4) 0.5138(3) 0.5845(2) 0.0535(9) Uani 1 1 d . . . . .
H4 H 0.2392 0.5146 0.6499 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3016(3) 0.5917(3) 0.5144(2) 0.0439(7) Uani 1 1 d . . . . .
H5 H 0.3420 0.6457 0.5319 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3021(3) 0.5883(2) 0.4189(2) 0.0315(6) Uani 1 1 d . . . . .
C7 C 0.3592(3) 0.6686(2) 0.3325(2) 0.0365(6) Uani 1 1 d . . . . .
C8 C 0.4823(3) 0.3496(2) 0.1330(2) 0.0372(6) Uani 1 1 d . . . . .
C9 C 0.3845(3) 0.4048(2) 0.0699(2) 0.0331(6) Uani 1 1 d . . . . .
C10 C 0.3945(3) 0.3837(3) -0.0244(2) 0.0476(8) Uani 1 1 d . . . . .
H10 H 0.4662 0.3318 -0.0562 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2948(3) 0.4421(3) -0.0708(2) 0.0530(8) Uani 1 1 d . . . . .
H11 H 0.2995 0.4298 -0.1347 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1884(3) 0.5184(3) -0.0218(2) 0.0436(7) Uani 1 1 d . . . . .
H12 H 0.1199 0.5568 -0.0515 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1866(3) 0.5360(2) 0.07185(19) 0.0293(5) Uani 1 1 d . . . . .
C14 C 0.0821(3) 0.6173(2) 0.1356(2) 0.0328(6) Uani 1 1 d . . . . .
Ni2 Ni 0.09828(3) 0.07788(3) 0.71413(2) 0.02964(10) Uani 1 1 d . . . . .
O9 O 0.1893(2) -0.06232(17) 0.78693(16) 0.0446(5) Uani 1 1 d . . . . .
O10 O 0.04663(18) -0.03287(16) 0.63522(15) 0.0395(5) Uani 1 1 d . . . . .
O11 O 0.1795(2) 0.1826(2) 0.77421(17) 0.0455(5) Uani 1 1 d D . . . .
H11A H 0.2523(19) 0.166(3) 0.790(2) 0.055 Uiso 1 1 d D U . . .
H11B H 0.130(3) 0.223(2) 0.814(2) 0.055 Uiso 1 1 d D U . . .
O12 O -0.02329(19) 0.21512(16) 0.66076(15) 0.0340(4) Uani 1 1 d D . . . .
H12A H -0.034(3) 0.2682(17) 0.691(2) 0.041 Uiso 1 1 d D U . . .
H12B H 0.007(3) 0.239(2) 0.6049(10) 0.041 Uiso 1 1 d D U . . .
N3 N -0.0662(2) 0.05063(18) 0.83220(16) 0.0313(5) Uani 1 1 d . . . . .
N4 N 0.2550(2) 0.08274(18) 0.58697(16) 0.0302(5) Uani 1 1 d . . . . .
N5 N 0.1445(3) -0.1874(2) 0.9188(2) 0.0483(7) Uani 1 1 d D . . . .
H5A H 0.2309(14) -0.218(3) 0.905(2) 0.058 Uiso 1 1 d D U . . .
H5B H 0.079(2) -0.213(3) 0.9649(18) 0.058 Uiso 1 1 d D U . . .
N6 N 0.1393(3) -0.1384(2) 0.5094(2) 0.0451(6) Uani 1 1 d D . . . .
H6A H 0.074(2) -0.178(2) 0.528(2) 0.054 Uiso 1 1 d D U . . .
H6B H 0.210(2) -0.151(3) 0.4611(17) 0.054 Uiso 1 1 d D U . . .
C15 C 0.1056(3) -0.0996(2) 0.8623(2) 0.0370(6) Uani 1 1 d . . . . .
C16 C -0.0417(3) -0.0418(2) 0.8900(2) 0.0344(6) Uani 1 1 d . . . . .
C17 C -0.1426(3) -0.0800(3) 0.9671(2) 0.0503(8) Uani 1 1 d . . . . .
H17 H -0.1223 -0.1454 1.0061 0.060 Uiso 1 1 calc R U . . .
C18 C -0.2759(3) -0.0187(3) 0.9856(2) 0.0562(9) Uani 1 1 d . . . . .
H18 H -0.3465 -0.0425 1.0370 0.067 Uiso 1 1 calc R U . . .
C19 C -0.3013(3) 0.0774(3) 0.9264(2) 0.0495(8) Uani 1 1 d . . . . .
H19 H -0.3890 0.1206 0.9381 0.059 Uiso 1 1 calc R U . . .
C20 C -0.1964(3) 0.1089(3) 0.8504(2) 0.0424(7) Uani 1 1 d . . . . .
H20 H -0.2150 0.1729 0.8095 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1374(3) -0.0550(2) 0.5581(2) 0.0326(6) Uani 1 1 d . . . . .
C22 C 0.2481(3) 0.0183(2) 0.5200(2) 0.0325(6) Uani 1 1 d . . . . .
C23 C 0.3319(3) 0.0229(3) 0.4265(2) 0.0457(7) Uani 1 1 d . . . . .
H23 H 0.3247 -0.0229 0.3817 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4278(3) 0.0969(3) 0.3997(2) 0.0526(8) Uani 1 1 d . . . . .
H24 H 0.4853 0.1021 0.3365 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4358(3) 0.1621(3) 0.4682(2) 0.0482(8) Uani 1 1 d . . . . .
H25 H 0.4994 0.2121 0.4522 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3492(3) 0.1532(2) 0.5608(2) 0.0392(7) Uani 1 1 d . . . . .
H26 H 0.3559 0.1974 0.6070 0.047 Uiso 1 1 calc R U . . .
O13 O 0.6818(3) 0.2837(3) 0.3017(2) 0.0702(8) Uani 1 1 d D . . . .
H13A H 0.610(2) 0.305(4) 0.285(3) 0.084 Uiso 1 1 d D U . . .
H13B H 0.700(4) 0.229(2) 0.271(3) 0.070 Uiso 1 1 d D U . . .
O14 O 0.4502(3) 0.0784(3) 0.1621(3) 0.0875(9) Uani 1 1 d D . . . .
H14A H 0.3648(13) 0.095(4) 0.184(3) 0.105 Uiso 1 1 d D U . . .
H14B H 0.494(4) 0.129(3) 0.135(3) 0.105 Uiso 1 1 d D U . . .
O15 O 0.9395(6) 0.3782(6) 0.2050(4) 0.107(3) Uani 0.670(8) 1 d D . P . .
H15A H 0.984(8) 0.332(6) 0.235(6) 0.129 Uiso 0.670(8) 1 d D U P . .
H15B H 0.864(4) 0.358(7) 0.224(6) 0.129 Uiso 0.670(8) 1 d D U P . .
O16 O 0.4325(2) 0.1375(2) 0.8005(2) 0.0620(7) Uani 1 1 d D . . . .
H16A H 0.468(4) 0.0721(13) 0.804(3) 0.074 Uiso 1 1 d D U . . .
H16B H 0.493(3) 0.166(3) 0.760(2) 0.074 Uiso 1 1 d D U . . .
O17 O 0.1736(3) 0.1601(3) 0.2442(3) 0.0897(10) Uani 1 1 d D . . . .
H17A H 0.122(4) 0.121(4) 0.283(3) 0.108 Uiso 1 1 d D U . . .
H17B H 0.172(5) 0.2251(16) 0.254(4) 0.108 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 175.84(8) . . ?
N1 Ni1 O5 101.70(8) . . ?
N2 Ni1 O5 77.93(8) . . ?
N1 Ni1 O3 78.20(8) . . ?
N2 Ni1 O3 105.96(8) . . ?
O5 Ni1 O3 96.18(8) . . ?
N1 Ni1 O7 103.04(8) . . ?
N2 Ni1 O7 77.40(8) . . ?
O5 Ni1 O7 155.26(8) . . ?
O3 Ni1 O7 88.89(7) . . ?
N1 Ni1 O1 77.24(8) . . ?
N2 Ni1 O1 98.61(8) . . ?
O5 Ni1 O1 91.61(8) . . ?
O3 Ni1 O1 155.27(7) . . ?
O7 Ni1 O1 93.79(7) . . ?
C1 O1 Ni1 114.82(16) . . ?
C7 O3 Ni1 113.96(16) . . ?
C8 O5 Ni1 114.53(17) . . ?
C14 O7 Ni1 114.18(16) . . ?
C2 N1 C6 120.9(2) . . ?
C2 N1 Ni1 119.94(17) . . ?
C6 N1 Ni1 119.04(17) . . ?
C9 N2 C13 121.2(2) . . ?
C9 N2 Ni1 119.00(18) . . ?
C13 N2 Ni1 119.67(17) . . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 C2 118.8(2) . . ?
O1 C1 C2 115.2(2) . . ?
N1 C2 C3 120.6(2) . . ?
N1 C2 C1 112.5(2) . . ?
C3 C2 C1 126.9(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C6 C5 121.1(2) . . ?
N1 C6 C7 112.1(2) . . ?
C5 C6 C7 126.8(2) . . ?
O4 C7 O3 126.9(3) . . ?
O4 C7 C6 117.2(3) . . ?
O3 C7 C6 115.9(2) . . ?
O6 C8 O5 126.5(3) . . ?
O6 C8 C9 117.9(3) . . ?
O5 C8 C9 115.6(2) . . ?
N2 C9 C10 121.1(3) . . ?
N2 C9 C8 112.6(2) . . ?
C10 C9 C8 126.2(3) . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
N2 C13 C12 121.1(2) . . ?
N2 C13 C14 112.8(2) . . ?
C12 C13 C14 126.1(2) . . ?
O8 C14 O7 126.0(3) . . ?
O8 C14 C13 118.4(2) . . ?
O7 C14 C13 115.6(2) . . ?
O11 Ni2 N3 97.61(9) . . ?
O11 Ni2 N4 91.83(9) . . ?
N3 Ni2 N4 170.32(9) . . ?
O11 Ni2 O12 89.37(9) . . ?
N3 Ni2 O12 90.22(8) . . ?
N4 Ni2 O12 92.02(8) . . ?
O11 Ni2 O9 92.10(9) . . ?
N3 Ni2 O9 79.87(8) . . ?
N4 Ni2 O9 97.73(8) . . ?
O12 Ni2 O9 170.09(8) . . ?
O11 Ni2 O10 170.45(8) . . ?
N3 Ni2 O10 91.54(8) . . ?
N4 Ni2 O10 78.94(8) . . ?
O12 Ni2 O10 93.35(8) . . ?
O9 Ni2 O10 86.80(8) . . ?
C15 O9 Ni2 112.71(17) . . ?
C21 O10 Ni2 113.37(16) . . ?
Ni2 O11 H11A 124(2) . . ?
Ni2 O11 H11B 120(2) . . ?
H11A O11 H11B 106(3) . . ?
Ni2 O12 H12A 112(2) . . ?
Ni2 O12 H12B 116(2) . . ?
H12A O12 H12B 104(3) . . ?
C16 N3 C20 118.0(2) . . ?
C16 N3 Ni2 114.15(17) . . ?
C20 N3 Ni2 127.43(18) . . ?
C22 N4 C26 118.1(2) . . ?
C22 N4 Ni2 114.60(16) . . ?
C26 N4 Ni2 126.64(19) . . ?
C15 N5 H5A 119(2) . . ?
C15 N5 H5B 116(2) . . ?
H5A N5 H5B 125(3) . . ?
C21 N6 H6A 120(2) . . ?
C21 N6 H6B 116(2) . . ?
H6A N6 H6B 124(3) . . ?
O9 C15 N5 121.7(3) . . ?
O9 C15 C16 119.7(2) . . ?
N5 C15 C16 118.6(3) . . ?
N3 C16 C17 122.8(3) . . ?
N3 C16 C15 113.3(2) . . ?
C17 C16 C15 123.9(3) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N3 C20 C19 122.6(3) . . ?
N3 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
O10 C21 N6 122.8(2) . . ?
O10 C21 C22 118.5(2) . . ?
N6 C21 C22 118.8(3) . . ?
N4 C22 C23 122.4(2) . . ?
N4 C22 C21 112.7(2) . . ?
C23 C22 C21 124.8(3) . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N4 C26 C25 122.3(3) . . ?
N4 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
H13A O13 H13B 92(4) . . ?
H14A O14 H14B 118(5) . . ?
H15A O15 H15B 101(8) . . ?
H16A O16 H16B 102(4) . . ?
H17A O17 H17B 120(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.959(2) . ?
Ni1 N2 1.964(2) . ?
Ni1 O5 2.1266(19) . ?
Ni1 O3 2.1301(18) . ?
Ni1 O7 2.1502(17) . ?
Ni1 O1 2.1524(17) . ?
O1 C1 1.257(3) . ?
O2 C1 1.240(3) . ?
O3 C7 1.263(3) . ?
O4 C7 1.250(3) . ?
O5 C8 1.257(4) . ?
O6 C8 1.239(3) . ?
O7 C14 1.269(3) . ?
O8 C14 1.243(3) . ?
N1 C2 1.334(3) . ?
N1 C6 1.340(3) . ?
N2 C9 1.328(3) . ?
N2 C13 1.335(3) . ?
C1 C2 1.521(3) . ?
C2 C3 1.377(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.516(4) . ?
C8 C9 1.520(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.507(4) . ?
Ni2 O11 2.029(2) . ?
Ni2 N3 2.059(2) . ?
Ni2 N4 2.061(2) . ?
Ni2 O12 2.0721(19) . ?
Ni2 O9 2.073(2) . ?
Ni2 O10 2.089(2) . ?
O9 C15 1.261(3) . ?
O10 C21 1.251(3) . ?
O11 H11A 0.807(10) . ?
O11 H11B 0.805(10) . ?
O12 H12A 0.806(10) . ?
O12 H12B 0.805(10) . ?
N3 C16 1.327(3) . ?
N3 C20 1.353(3) . ?
N4 C22 1.340(3) . ?
N4 C26 1.345(3) . ?
N5 C15 1.314(4) . ?
N5 H5A 0.866(10) . ?
N5 H5B 0.867(10) . ?
N6 C21 1.304(4) . ?
N6 H6A 0.850(10) . ?
N6 H6B 0.853(10) . ?
C15 C16 1.500(4) . ?
C16 C17 1.376(4) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.501(4) . ?
C22 C23 1.371(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O13 H13A 0.810(10) . ?
O13 H13B 0.810(10) . ?
O14 H14A 0.831(10) . ?
O14 H14B 0.821(10) . ?
O15 H15A 0.813(10) . ?
O15 H15B 0.812(10) . ?
O16 H16A 0.814(10) . ?
O16 H16B 0.809(10) . ?
O17 H17A 0.821(10) . ?
O17 H17B 0.819(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 O13 0.93 2.57 3.261(4) 131.8 2_666
C12 H12 O15 0.93 2.41 3.225(6) 145.6 2_665
O11 H11A O16 0.807(10) 1.839(12) 2.637(3) 169(3) .
O11 H11B O8 0.805(10) 1.865(11) 2.667(3) 175(3) 2_566
O12 H12A O7 0.806(10) 1.938(12) 2.735(3) 170(3) 2_566
O12 H12B O2 0.805(10) 1.897(11) 2.696(3) 172(3) .
N5 H5A O6 0.866(10) 1.922(13) 2.775(3) 168(3) 2_656
N5 H5B O8 0.867(10) 2.181(17) 2.988(3) 155(3) 1_546
N6 H6A O2 0.850(10) 2.039(14) 2.864(3) 164(3) 2_556
N6 H6B O4 0.853(10) 2.303(15) 3.123(4) 161(3) 1_545
C17 H17 O8 0.93 2.59 3.501(4) 165.6 1_546
C20 H20 O12 0.93 2.52 3.057(3) 117.0 .
C25 H25 O13 0.93 2.59 3.348(4) 139.3 .
C26 H26 O11 0.93 2.57 3.092(4) 116.2 .
O13 H13A O5 0.810(10) 2.086(15) 2.879(3) 166(4) .
O13 H13B O9 0.810(10) 2.281(17) 3.057(4) 161(4) 2_656
O14 H14A O17 0.831(10) 1.961(15) 2.779(4) 168(5) .
O14 H14B O6 0.821(10) 2.060(16) 2.864(4) 166(5) .
O15 H15A O1 0.813(10) 2.46(7) 3.022(5) 127(8) 1_655
O15 H15A O17 0.813(10) 2.58(5) 3.316(8) 152(9) 1_655
O15 H15B O13 0.812(10) 2.16(2) 2.959(6) 167(8) .
O16 H16A O14 0.814(10) 1.923(14) 2.726(4) 169(4) 2_656
O16 H16B O4 0.809(10) 1.943(13) 2.740(3) 168(4) 2_666
O17 H17A O10 0.821(10) 2.159(15) 2.965(3) 167(5) 2_556
O17 H17B O1 0.819(10) 2.052(19) 2.844(4) 162(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 O2 -179.8(2) . . . . ?
Ni1 O1 C1 C2 0.8(3) . . . . ?
C6 N1 C2 C3 -1.8(4) . . . . ?
Ni1 N1 C2 C3 174.6(2) . . . . ?
C6 N1 C2 C1 178.4(2) . . . . ?
Ni1 N1 C2 C1 -5.1(3) . . . . ?
O2 C1 C2 N1 -176.9(2) . . . . ?
O1 C1 C2 N1 2.6(3) . . . . ?
O2 C1 C2 C3 3.4(4) . . . . ?
O1 C1 C2 C3 -177.1(3) . . . . ?
N1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C2 N1 C6 C5 2.8(4) . . . . ?
Ni1 N1 C6 C5 -173.6(2) . . . . ?
C2 N1 C6 C7 -176.7(2) . . . . ?
Ni1 N1 C6 C7 6.9(3) . . . . ?
C4 C5 C6 N1 -1.8(5) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
Ni1 O3 C7 O4 -170.3(2) . . . . ?
Ni1 O3 C7 C6 8.6(3) . . . . ?
N1 C6 C7 O4 168.7(2) . . . . ?
C5 C6 C7 O4 -10.7(4) . . . . ?
N1 C6 C7 O3 -10.3(3) . . . . ?
C5 C6 C7 O3 170.3(3) . . . . ?
Ni1 O5 C8 O6 -173.8(2) . . . . ?
Ni1 O5 C8 C9 4.5(3) . . . . ?
C13 N2 C9 C10 0.9(4) . . . . ?
Ni1 N2 C9 C10 176.4(2) . . . . ?
C13 N2 C9 C8 -179.4(2) . . . . ?
Ni1 N2 C9 C8 -3.9(3) . . . . ?
O6 C8 C9 N2 177.7(2) . . . . ?
O5 C8 C9 N2 -0.8(4) . . . . ?
O6 C8 C9 C10 -2.6(4) . . . . ?
O5 C8 C9 C10 178.9(3) . . . . ?
N2 C9 C10 C11 -0.7(5) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C9 N2 C13 C12 0.0(4) . . . . ?
Ni1 N2 C13 C12 -175.5(2) . . . . ?
C9 N2 C13 C14 -179.5(2) . . . . ?
Ni1 N2 C13 C14 5.0(3) . . . . ?
C11 C12 C13 N2 -1.2(4) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
Ni1 O7 C14 O8 -172.5(2) . . . . ?
Ni1 O7 C14 C13 6.4(3) . . . . ?
N2 C13 C14 O8 171.4(2) . . . . ?
C12 C13 C14 O8 -8.1(4) . . . . ?
N2 C13 C14 O7 -7.6(3) . . . . ?
C12 C13 C14 O7 172.9(3) . . . . ?
Ni2 O9 C15 N5 -179.3(2) . . . . ?
Ni2 O9 C15 C16 -0.3(3) . . . . ?
C20 N3 C16 C17 -0.2(4) . . . . ?
Ni2 N3 C16 C17 -173.7(2) . . . . ?
C20 N3 C16 C15 179.6(2) . . . . ?
Ni2 N3 C16 C15 6.1(3) . . . . ?
O9 C15 C16 N3 -4.0(4) . . . . ?
N5 C15 C16 N3 175.0(3) . . . . ?
O9 C15 C16 C17 175.8(3) . . . . ?
N5 C15 C16 C17 -5.2(4) . . . . ?
N3 C16 C17 C18 -0.3(5) . . . . ?
C15 C16 C17 C18 179.9(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C16 N3 C20 C19 1.3(5) . . . . ?
Ni2 N3 C20 C19 173.8(2) . . . . ?
C18 C19 C20 N3 -1.9(5) . . . . ?
Ni2 O10 C21 N6 165.6(2) . . . . ?
Ni2 O10 C21 C22 -14.9(3) . . . . ?
C26 N4 C22 C23 -0.8(4) . . . . ?
Ni2 N4 C22 C23 170.8(2) . . . . ?
C26 N4 C22 C21 -179.1(2) . . . . ?
Ni2 N4 C22 C21 -7.5(3) . . . . ?
O10 C21 C22 N4 15.4(4) . . . . ?
N6 C21 C22 N4 -165.0(3) . . . . ?
O10 C21 C22 C23 -162.9(3) . . . . ?
N6 C21 C22 C23 16.6(4) . . . . ?
N4 C22 C23 C24 0.0(5) . . . . ?
C21 C22 C23 C24 178.1(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C22 N4 C26 C25 1.0(4) . . . . ?
Ni2 N4 C26 C25 -169.4(2) . . . . ?
C24 C25 C26 N4 -0.5(5) . . . . ?
loop_
_publcif_info_cif.paper_type
CB
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{af904e04-2fdb-4e58-8fa3-f2c677137f9c} '_publcif_info_datablock.publ_exptl'
{c0f4e083-065d-4891-8c57-d8e66a4a1f82} '_geom_hbond_atom_site_label_D'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{c0f4e083-065d-4891-8c57-d8e66a4a1f82} y y y
{af904e04-2fdb-4e58-8fa3-f2c677137f9c} ? ? ?
loop_
_publcif_info_exptl_table_extra_item
F000
Specimen_density
Cell_measurement_reflections
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
Datablock_name

_cod_database_fobs_code 2108621
